################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27714 1 2 '3D HNCO' . . . 27714 1 3 '3D HCACO' . . . 27714 1 4 '3D HN(CO)CA' . . . 27714 1 5 '3D HN(CO)CACB' . . . 27714 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 ALA H H 1 8.340 0.000 . 1 . . . . . 5 Ala H . 27714 1 2 . 1 1 5 5 ALA CA C 13 53.239 0.000 . 1 . . . . . 5 Ala CA . 27714 1 3 . 1 1 5 5 ALA CB C 13 19.344 0.000 . 1 . . . . . 5 Ala CB . 27714 1 4 . 1 1 5 5 ALA N N 15 111.969 0.000 . 1 . . . . . 5 Ala N . 27714 1 5 . 1 1 6 6 SER H H 1 8.525 0.000 . 1 . . . . . 6 Ser H . 27714 1 6 . 1 1 6 6 SER C C 13 175.324 0.000 . 1 . . . . . 6 Ser C . 27714 1 7 . 1 1 6 6 SER CA C 13 58.930 0.000 . 1 . . . . . 6 Ser CA . 27714 1 8 . 1 1 6 6 SER CB C 13 63.311 0.000 . 1 . . . . . 6 Ser CB . 27714 1 9 . 1 1 6 6 SER N N 15 115.245 0.000 . 1 . . . . . 6 Ser N . 27714 1 10 . 1 1 7 7 LEU H H 1 8.328 0.000 . 1 . . . . . 7 Leu H . 27714 1 11 . 1 1 7 7 LEU C C 13 178.135 0.000 . 1 . . . . . 7 Leu C . 27714 1 12 . 1 1 7 7 LEU CA C 13 56.315 0.000 . 1 . . . . . 7 Leu CA . 27714 1 13 . 1 1 7 7 LEU CB C 13 41.871 0.000 . 1 . . . . . 7 Leu CB . 27714 1 14 . 1 1 7 7 LEU N N 15 112.673 0.000 . 1 . . . . . 7 Leu N . 27714 1 15 . 1 1 8 8 LEU H H 1 8.075 0.000 . 1 . . . . . 8 Leu H . 27714 1 16 . 1 1 8 8 LEU C C 13 178.197 0.000 . 1 . . . . . 8 Leu C . 27714 1 17 . 1 1 8 8 LEU CA C 13 56.309 0.000 . 1 . . . . . 8 Leu CA . 27714 1 18 . 1 1 8 8 LEU CB C 13 41.878 0.000 . 1 . . . . . 8 Leu CB . 27714 1 19 . 1 1 8 8 LEU N N 15 121.225 0.000 . 1 . . . . . 8 Leu N . 27714 1 20 . 1 1 9 9 LEU H H 1 7.990 0.000 . 1 . . . . . 9 Leu H . 27714 1 21 . 1 1 9 9 LEU C C 13 178.371 0.000 . 1 . . . . . 9 Leu C . 27714 1 22 . 1 1 9 9 LEU CA C 13 56.309 0.000 . 1 . . . . . 9 Leu CA . 27714 1 23 . 1 1 9 9 LEU CB C 13 41.871 0.000 . 1 . . . . . 9 Leu CB . 27714 1 24 . 1 1 9 9 LEU N N 15 121.499 0.000 . 1 . . . . . 9 Leu N . 27714 1 25 . 1 1 10 10 LEU H H 1 8.071 0.000 . 1 . . . . . 10 Leu H . 27714 1 26 . 1 1 10 10 LEU C C 13 178.595 0.000 . 1 . . . . . 10 Leu C . 27714 1 27 . 1 1 10 10 LEU CA C 13 56.522 0.000 . 1 . . . . . 10 Leu CA . 27714 1 28 . 1 1 10 10 LEU CB C 13 41.884 0.000 . 1 . . . . . 10 Leu CB . 27714 1 29 . 1 1 10 10 LEU N N 15 121.412 0.000 . 1 . . . . . 10 Leu N . 27714 1 30 . 1 1 11 11 GLN H H 1 8.308 0.000 . 1 . . . . . 11 Gln H . 27714 1 31 . 1 1 11 11 GLN C C 13 177.440 0.000 . 1 . . . . . 11 Gln C . 27714 1 32 . 1 1 11 11 GLN CA C 13 57.215 0.000 . 1 . . . . . 11 Gln CA . 27714 1 33 . 1 1 11 11 GLN CB C 13 28.771 0.000 . 1 . . . . . 11 Gln CB . 27714 1 34 . 1 1 11 11 GLN N N 15 119.746 0.000 . 1 . . . . . 11 Gln N . 27714 1 35 . 1 1 12 12 GLN H H 1 8.351 0.000 . 1 . . . . . 12 Gln H . 27714 1 36 . 1 1 12 12 GLN C C 13 177.328 0.000 . 1 . . . . . 12 Gln C . 27714 1 37 . 1 1 12 12 GLN CA C 13 57.186 0.000 . 1 . . . . . 12 Gln CA . 27714 1 38 . 1 1 12 12 GLN CB C 13 28.962 0.000 . 1 . . . . . 12 Gln CB . 27714 1 39 . 1 1 13 13 GLN H H 1 8.412 0.000 . 1 . . . . . 13 Gln H . 27714 1 40 . 1 1 13 13 GLN C C 13 177.178 0.000 . 1 . . . . . 13 Gln C . 27714 1 41 . 1 1 13 13 GLN CA C 13 57.019 0.000 . 1 . . . . . 13 Gln CA . 27714 1 42 . 1 1 13 13 GLN CB C 13 28.967 0.000 . 1 . . . . . 13 Gln CB . 27714 1 43 . 1 1 13 13 GLN N N 15 120.436 0.000 . 1 . . . . . 13 Gln N . 27714 1 44 . 1 1 14 14 GLN H H 1 8.395 0.000 . 1 . . . . . 14 Gln H . 27714 1 45 . 1 1 14 14 GLN C C 13 176.947 0.000 . 1 . . . . . 14 Gln C . 27714 1 46 . 1 1 14 14 GLN CA C 13 56.757 0.000 . 1 . . . . . 14 Gln CA . 27714 1 47 . 1 1 14 14 GLN CB C 13 28.971 0.000 . 1 . . . . . 14 Gln CB . 27714 1 48 . 1 1 14 14 GLN N N 15 120.433 0.000 . 1 . . . . . 14 Gln N . 27714 1 49 . 1 1 15 15 GLN H H 1 8.363 0.000 . 1 . . . . . 15 Gln H . 27714 1 50 . 1 1 15 15 GLN C C 13 176.716 0.000 . 1 . . . . . 15 Gln C . 27714 1 51 . 1 1 15 15 GLN CA C 13 56.549 0.000 . 1 . . . . . 15 Gln CA . 27714 1 52 . 1 1 15 15 GLN CB C 13 29.170 0.000 . 1 . . . . . 15 Gln CB . 27714 1 53 . 1 1 15 15 GLN N N 15 120.570 0.000 . 1 . . . . . 15 Gln N . 27714 1 54 . 1 1 16 16 GLN H H 1 8.384 0.000 . 1 . . . . . 16 Gln H . 27714 1 55 . 1 1 16 16 GLN C C 13 176.396 0.000 . 1 . . . . . 16 Gln C . 27714 1 56 . 1 1 16 16 GLN CA C 13 56.308 0.000 . 1 . . . . . 16 Gln CA . 27714 1 57 . 1 1 16 16 GLN CB C 13 29.190 0.000 . 1 . . . . . 16 Gln CB . 27714 1 58 . 1 1 16 16 GLN N N 15 120.723 0.000 . 1 . . . . . 16 Gln N . 27714 1 59 . 1 1 17 17 GLN H H 1 8.406 0.000 . 1 . . . . . 17 Gln H . 27714 1 60 . 1 1 17 17 GLN C C 13 176.093 0.000 . 1 . . . . . 17 Gln C . 27714 1 61 . 1 1 17 17 GLN CA C 13 56.072 0.000 . 1 . . . . . 17 Gln CA . 27714 1 62 . 1 1 17 17 GLN CB C 13 29.401 0.000 . 1 . . . . . 17 Gln CB . 27714 1 63 . 1 1 17 17 GLN N N 15 120.972 0.000 . 1 . . . . . 17 Gln N . 27714 1 64 . 1 1 18 18 GLN H H 1 8.444 0.000 . 1 . . . . . 18 Gln H . 27714 1 65 . 1 1 18 18 GLN C C 13 175.821 0.000 . 1 . . . . . 18 Gln C . 27714 1 66 . 1 1 18 18 GLN CA C 13 55.866 0.000 . 1 . . . . . 18 Gln CA . 27714 1 67 . 1 1 18 18 GLN CB C 13 29.411 0.000 . 1 . . . . . 18 Gln CB . 27714 1 68 . 1 1 18 18 GLN N N 15 121.712 0.000 . 1 . . . . . 18 Gln N . 27714 1 69 . 1 1 19 19 LYS H H 1 8.471 0.000 . 1 . . . . . 19 Lys H . 27714 1 70 . 1 1 19 19 LYS CA C 13 56.519 0.000 . 1 . . . . . 19 Lys CA . 27714 1 71 . 1 1 19 19 LYS CB C 13 33.013 0.000 . 1 . . . . . 19 Lys CB . 27714 1 72 . 1 1 19 19 LYS N N 15 112.104 0.000 . 1 . . . . . 19 Lys N . 27714 1 73 . 1 1 20 20 LYS H H 1 8.192 0.000 . 1 . . . . . 20 Lys H . 27714 1 74 . 1 1 20 20 LYS N N 15 117.070 0.000 . 1 . . . . . 20 Lys N . 27714 1 stop_ save_